(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C53H89N15O14S — CID 10843956

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10843956) has the molecular formula C53H89N15O14S and a molecular weight of 1192.45 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10843956
• Molecular Formula: C53H89N15O14S
• Molecular Weight: 1192.45 g/mol
• Exact Mass: 1191.64
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C53H89N15O14S/c1-8-31(4)44(50(79)64-38(52(81)82)23-30(2)3)66-47(76)37(24-33-16-18-34(71)19-17-33)63-49(78)41-15-12-22-68(41)51(80)36(13-9-10-20-54)62-46(75)35(14-11-21-57-53(55)56)60-42(72)25-58-45(74)40(28-83-29-59-32(5)70)65-48(77)39(27-69)61-43(73)26-67(6)7/h16-19,30-31,35-41,44,69,71H,8-15,20-29,54H2,1-7H3,(H,58,74)(H,59,70)(H,60,72)(H,61,73)(H,62,75)(H,63,78)(H,64,79)(H,65,77)(H,66,76)(H,81,82)(H4,55,56,57)/t31-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1
• InChIKey: RNTXQOPUJPMOKT-XHDPZWPTSA-N
• XLogP: -3.82
• TPSA: 453.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.45
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 10843956) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RNTXQOPUJPMOKT-XHDPZWPTSA-N. The full InChI is InChI=1S/C53H89N15O14S/c1-8-31(4)44(50(79)64-38(52(81)82)23-30(2)3)66-47(76)37(24-33-16-18-34(71)19-17-33)63-49(78)41-15-12-22-68(41)51(80)36(13-9-10-20-54)62-46(75)35(14-11-21-57-53(55)56)60-42(72)25-58-45(74)40(28-83-29-59-32(5)70)65-48(77)39(27-69)61-43(73)26-67(6)7/h16-19,30-31,35-41,44,69,71H,8-15,20-29,54H2,1-7H3,(H,58,74)(H,59,70)(H,60,72)(H,61,73)(H,62,75)(H,63,78)(H,64,79)(H,65,77)(H,66,76)(H,81,82)(H4,55,56,57)/t31-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1192.45 g/mol, XLogP of -3.82, 38 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10843956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).